
 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.8151   11.3930   -1.1812 C   0  0  0  0  0
    0.5142   10.9217   -0.9804 O   0  0  0  0  0
    0.6654    9.5585   -1.0272 C   0  0  0  0  0
    1.9332    9.1137   -1.4284 C   0  0  0  0  0
    2.2379    7.7521   -1.5355 C   0  0  0  0  0
    1.2389    6.8254   -1.2009 C   0  0  0  0  0
   -0.0177    7.2649   -0.7785 C   0  0  0  0  0
   -0.3125    8.6270   -0.6896 C   0  0  0  0  0
   -1.3444    5.9943   -0.3231 Br  0  0  0  0  0
    3.5900    7.2727   -2.0182 C   0  0  0  0  0
    4.3317    6.4684   -1.0276 N   0  0  0  0  0
    5.6061    5.9808   -1.6121 C   0  0  0  0  0
    6.6744    7.0664   -1.9006 C   0  0  0  0  0
    6.8874    7.9475   -0.7421 N   0  0  0  0  0
    5.6770    8.4080   -0.0449 C   0  0  0  0  0
    4.6834    7.2498    0.1833 C   0  0  0  0  0
    7.7896    8.9821   -1.0162 C   0  0  0  0  0
    8.7958    8.7524   -1.8819 N   0  0  0  0  0
    9.6492    9.7607   -2.1379 C   0  0  0  0  0
    9.5426   11.0071   -1.5783 C   0  0  0  0  0
    8.4959   11.1584   -0.7075 C   0  0  0  0  0
    7.6305   10.1727   -0.4091 N   0  0  0  0  0
    2.8900   10.0485   -1.7291 O   0  0  0  0  0
   -0.7625   12.4718   -1.3548 H   0  0  0  0  0
   -1.4284   11.2267   -0.2895 H   0  0  0  0  0
   -1.2725   10.9348   -2.0664 H   0  0  0  0  0
    1.4565    5.7610   -1.2651 H   0  0  0  0  0
   -1.2920    8.9378   -0.3436 H   0  0  0  0  0
    4.1828    8.1153   -2.3885 H   0  0  0  0  0
    3.3952    6.6493   -2.9019 H   0  0  0  0  0
    5.4023    5.4187   -2.5318 H   0  0  0  0  0
    6.0362    5.2494   -0.9139 H   0  0  0  0  0
    7.6047    6.5469   -2.1623 H   0  0  0  0  0
    6.3645    7.6533   -2.7748 H   0  0  0  0  0
    5.9432    8.8106    0.9415 H   0  0  0  0  0
    5.1845    9.2069   -0.6109 H   0  0  0  0  0
    5.1240    6.5525    0.9106 H   0  0  0  0  0
    3.7800    7.6316    0.6740 H   0  0  0  0  0
   10.4478    9.5233   -2.8363 H   0  0  0  0  0
   10.2313   11.8066   -1.8034 H   0  0  0  0  0
    8.3112   12.1027   -0.2072 H   0  0  0  0  0
    2.4758   10.9125   -1.5361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

>  <PubChem CID>
1376210

>  <Formula>
C16H19BrN4O2

>  <Molecular Weight>
379.258000

>  <IUPAC Name>
4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)Br)CN2CCN(CC2)C3=NC=CC=N3)O

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)Br)CN2CCN(CC2)C3=NC=CC=N3)O

>  <InChI Std. ID>
InChI=1S/C16H19BrN4O2/c1-23-14-10-13(17)9-12(15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3

>  <InChI Key>
BOYYZPFWQQQUAH-UHFFFAOYSA-N

